24 research outputs found
Crystal Structures and Electronic Properties of Haloform-Intercalated C60
Using density functional methods we calculated structural and electronic
properties of bulk chloroform and bromoform intercalated C60, C60 2CHX3
(X=Cl,Br). Both compounds are narrow band insulator materials with a gap
between valence and conduction bands larger than 1 eV. The calculated widths of
the valence and conduction bands are 0.4-0.6 eV and 0.3-0.4 eV, respectively.
The orbitals of the haloform molecules overlap with the orbitals of the
fullerene molecules and the p-type orbitals of halogen atoms significantly
contribute to the valence and conduction bands of C60 2CHX3. Charging with
electrons and holes turns the systems to metals. Contrary to expectation, 10 to
20 % of the charge is on the haloform molecules and is thus not completely
localized on the fullerene molecules. Calculations on different crystal
structures of C60 2CHCl3 and C60 2CHBr3 revealed that the density of states at
the Fermi energy are sensitive to the orientation of the haloform and C60
molecules. At a charging of three holes, which corresponds to the
superconducting phase of pure C60 and C60 2CHX3, the calculated density of
states (DOS) at the Fermi energy increases in the sequence DOS(C60) < DOS(C60
2CHCl3) < DOS(C60 2CHBr3).Comment: 11 pages, 7 figures, 4 table
Insulating and Conducting Phases of RbC60
Optical measurements were performed on thin films of RbC,
identified by X-ray diffraction as mostly material. The samples were
subjected to various heat treatments, including quenching and slow cooling from
400K. The dramatic increase in the transmission of the quenched samples, and
the relaxation towards the transmission observed in slow cooled samples
provides direct evidence for the existence of a metastable insulating phase.
Slow cooling results in a phase transition between two electrically conducting
phases.Comment: Minor revisions. Submitted to PRB, RevTeX 3.0 file, 2 postscript
figures included, ir_dop
Mott Transition in Degenerate Hubbard Models: Application to Doped Fullerenes
The Mott-Hubbard transition is studied for a Hubbard model with orbital
degeneracy N, using a diffusion Monte-Carlo method. Based on general arguments,
we conjecture that the Mott-Hubbard transition takes place for U/W \propto
\sqrt{N}, where U is the Coulomb interaction and W is the band width. This is
supported by exact diagonalization and Monte-Carlo calculations. Realistic
parameters for the doped fullerenes lead to the conclusion that stoichiometric
A_3 C_60 (A=K, Rb) are near the Mott-Hubbard transition, in a correlated
metallic state.Comment: 4 pages, revtex, 1 eps figure included, to be published in Phys.Rev.B
Rapid Com
Evidence for phase formation in potassium intercalated 1,2;8,9-dibenzopentacene
We have prepared potassium intercalated 1,2;8,9-dibenzopentacene films under
vacuum conditions. The evolution of the electronic excitation spectra upon
potassium addition as measured using electron energy-loss spectroscopy clearly
indicate the formation of particular doped phases with compositions
Kdibenzopentacene ( = 1,2,3). Moreover, the stability of these phases as
a function of temperature has been explored. Finally, the electronic excitation
spectra also give insight into the electronic ground state of the potassium
doped 1,2;8,9-dibenzopentacene films.Comment: 6 pages, 5 figures. arXiv admin note: text overlap with
arXiv:1201.200
Temperature and Concentration Dependent Conductivity of Potassium Doped C60 Films in Relation to the Phase Diagram
Conductivity measurements on potassium doped thin films of C60 following various preparation procedures are reported. In the resistivity as function of x we report a sharp local maximum at x = 4 and a local minimum near x = 5 in addition to that commonly found near x = 3. These effects are only seen in films prepared with “backdoping”. For the x = 1 films we find a non-metallic quenched mestastable phase below 150°C that can be annealed at 125°C to a stable phase. The relevance of preparation methods and thermal history of the films for the existence of different phases is discussed
Band Gap, Excitons and coulomb interactions of solid C60
The onsite molecular Coulomb interaction (U) of solid C60 is determined by means of a comparison of the selfconvolution and the KVV Auger spectrum and found to be 1.6±0.2 eV and nearly independent of the molecular orbitals. This value of U leads to Frenkel type molecular excitons in the 1.5 - 2 eV range.
Correlation Effects in Solid C60
The bandgap of solid C60 is found to be 2.3 ± 0.1 eV. The on-site molecular C60 Coulomb interaction (U) as determined from the KVV C60 Auger spectrum is found to be 1.6 ± .2 eV. This value of U is shown to be consistent with Frenkel type molecular excitons in the 1.5 - 2 eV range. These results lead us to suggest that doped C60 should be considered as a highly correlated system with U/W comparable to that in high Tc cuprates. The Auger spectroscpoy results are consistent with a rather long range Coulomb interaction on a single bucky ball indicating that a Hubbard model is not suitable to describe the electronic structure of a C60 molecule.